CompChem-Database: details for selected entry

ChEBI9630_p0 (4406)

FormulaC50H83NO21
MW1034.2
InChIKeyREJLGAUYTKNVJM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms72
Number_Rings10
Number_Bonds164
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers31
ONatoms22
HB_Donor13
HB_Acceptor12
OpenEye_HB_Donors13
OpenEye_HB_Acceptors22
Lipinski_HB_Donors13
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP0.69
logP-2.3685
PSA337.86
MR251.265
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-937.17226
PM7_Total_Energy_ev-13649.97681
PM7_Electronic_Energy_ev-196838.64611
PM7_Dipole_Debye5.79976
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.256
PM7_LUMO_Energy_ev0.858
PM7_COSMO_Area_square_ang857.64
PM7_COSMO_Volue_cubic_ang1224.42
PM7_Electron_Affinity_ev-0.858
PM7_Ionization_Energy_ev9.256
PM7_Energy_Gap_ev10.114
PM7_Global_Hardness_ev5.057
PM7_Global_Softness_ev0.19774569903104608
PM7_Chemical_Potential_ev-4.199
PM7_Electronigativity_ev4.199
PM7_Back_Donation_Energy_ev-1.26425
PM7_Electrophilicity_ev1.7432866323907454
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CN5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3
InChI_3D1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
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DuplicatesChEBI9630_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9630_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9630_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9630_p0.sdf